Julia Krzywik

The future development of advanced molecular systems with controlled rotation requires the development of an effective methodology for assessing the rotational performance of artificial machine components. We identified two patterns of the dielectric behavior for polar rotators in a static non-polar framework of sizable crystal showing relations between the spectral and molecular-level features of solid-state rotary motion. Various functionalization of phenylene rotors with a fluorine atom(s) changed rotational performance from high to low with rotational barriers ranging from 6.06 to 11.84 kcal mol⁻¹. The meta-F-substitution favored rotator-rotator contacts allowing for the implementation of fast rotary motion. Contrary, the presence of rotator-stator contacts inhibited independent rotator dynamics leading to opposite spectral behavior in terms of temperature evolution of loss peak amplitude. Our observations, supported by an analysis based on an asymmetric double well-potential model, show that easily noticeable spectral differences encoded some molecular-level information important for the implementation of rotary motion.

The primary objective of this study was to synthesize and characterize novel silicon-based silyl organic compounds in order to gain a deeper understanding of their potential applications and interactions with other compounds. Four new artificial silyl organic compounds were successfully synthesized: 1-O-(Trimethylsilyl)-2,3,4,6-tetra-O-acetyl-β-d-glucopyranose (compound 1), 1-[(1,1-dimethylehtyl)diphenylsilyl]-1H-indole (compound 2), O-tert-butyldiphenylsilyl-(3-hydroxypropyl)oleate (compound 3), and 1-O-tert-Butyldiphenylsilyl-myo-inositol (compound 4). To thoroughly characterize these synthesized compounds, a combination of advanced mass spectrometric techniques was employed, including nanoparticle-assisted laser desorption/ionization mass spectrometry (NALDI-MS), Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS), and triple quadrupole electrospray tandem mass spectrometry (QqQ ESI-MS/MS). These analytical methods enabled the accurate identification and characterization of the synthesized silyl organic compounds, providing valuable insights into their properties and potential applications. Furthermore, the electrospray ionization–Fourier transform ion cyclotron resonance–tandem mass spectrometry (ESI-FT-ICR-MS/MS) technique facilitated the proposal of fragmentation pathways for the ionized silyl organic compounds, contributing to a more comprehensive understanding of their behavior during mass spectrometric analysis. These findings suggest that mass spectrometric techniques offer a highly effective means of investigating and characterizing naturally occurring silicon-based silyl organic compounds, with potential implications for advancing research in various fields and applications in different industries.

Colchicine is a well-known anticancer compound showing antimitotic effect on cells. Its high cytotoxic activity against different cancer cell lines has been demonstrated many times. In this paper we report the syntheses and spectroscopic analyses of novel colchicine derivatives obtained by structural modifications at C7 (carbon-nitrogen single bond) and C10 (methylamino group) positions. All the obtained compounds have been tested in vitro to determine their cytotoxicity toward A549, MCF-7, LoVo, LoVo/DX, and BALB/3T3 cell lines. The majority of obtained derivatives exhibited higher cytotoxicity than colchicine, doxorubicin and cisplatin against the tested cancerous cell lines. Additionally, most of the presented derivatives were able to overcome the resistance of LoVo/DX cells. Additionally, their mode of binding to β-tubulin was evaluated in silico. Molecular docking studies showed that apart from the initial amides 1 and 2, compound 14, which had the best antiproliferative activity (IC₅₀ = 0.1–1.6 nM), stood out also in terms of its predicted binding energy and probably binds best into the active site of βI-tubulin isotype.

Colchicine is a well-known compound with strong antiproliferative activity that has had limited use in chemotherapy because of its toxicity. In order to create more potent anticancer agents, a series of novel colchicine derivatives have been obtained by simultaneous modification at C7 (amides and sulfonamides) and at C10 (methylamino group) positions and characterized by spectroscopic methods. All the synthesized compounds have been tested in vitro to evaluate their cytotoxicity toward A549, MCF-7, LoVo, LoVo/DX and BALB/3T3 cell lines. Additionally, the activity of the studied compounds was investigated using computational methods involving molecular docking of the colchicine derivatives to β-tubulin. The majority of the obtained derivatives exhibited higher cytotoxicity than colchicine, doxorubicin or cisplatin against tested cancer cell lines. Furthermore, molecular modeling studies of the obtained compounds revealed their possible binding modes into the colchicine binding site of tubulin.